<p>Structures and energetics of multiple helium atoms in a tungsten monovacancy</p>

doi:10.1016/j.jnucmat.2022.153577

	Structures and energetics of multiple helium atoms in a tungsten monovacancy
	Song, Chi 1; Hou, Jie 3; Kong, Xiang-Shan 2,4; Chen, L.2; Wang, Sake 1; Liu, C. S.4
刊名	JOURNAL OF NUCLEAR MATERIALS
	2022-04-01
卷号	561
关键词	Helium cluster Vacancy Tungsten Atomistic structure ab initio molecular dynamics
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2022.153577
通讯作者	Hou, Jie(jie.hou2@mcgill.ca) ; Kong, Xiang-Shan(xskong@sdu.edu.cn)
英文摘要	Helium exposure is known to induce severe damages in tungsten materials, which are often linked with the aggregation of helium at vacancies. Yet even for the simplest case of monovacancies, a complete atomistic understanding of helium aggregation is not available, with relevant structures and energetics being largely uncharted and contended. Here, starting with comprehensive ab initio molecular dynamics (AIMD) simulations, we systematically investigated helium aggregation in a tungsten monovacancy (Vac-He-n with n = 1-13), revealed the spatial distribution and correlations for helium atoms. A great number of structures, constructed by manual helium insertion based on empirical knowledge or extracted randomly from the AIMD trajectories, were then examined with density functional theory minimizations to identify the most stable ones. These calculations provide reliable structures and energies for Vac-He-n clusters, thus were used as critical benchmarks to evaluate five commonly used tungsten-helium empirical potentials. This work presents accurate atomistic insights toward helium aggregation in a tungsten monovacancy, offering a reliable reference for selecting interatomic potentials to simulate helium induced damages. (C)& nbsp;2022 Elsevier B.V. All rights reserved.
资助项目	National Key R&D Program of China[2018YFE0308102] ; National Natural Science Foundation of China[52071190] ; National Natural Science Foundation of China[51771185] ; Shandong Provincial Natural Science Foundation[ZR2021YQ34]
WOS关键词	INTERATOMIC POTENTIALS ; MOLECULAR-DYNAMICS ; BUBBLE-GROWTH ; TRAP MUTATION ; SIMULATION ; SURFACES ; VACANCY ; GAS ; DFT ; HE
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000790969400003
资助机构	National Key R&D Program of China ; National Natural Science Foundation of China ; Shandong Provincial Natural Science Foundation
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/131513]
专题	中国科学院合肥物质科学研究院
通讯作者	Hou, Jie; Kong, Xiang-Shan
作者单位	1.Jinling Inst Technol, Coll Sci, Nanjing 211169, Peoples R China 2.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 3.McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada 4.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Song, Chi,Hou, Jie,Kong, Xiang-Shan,et al. Structures and energetics of multiple helium atoms in a tungsten monovacancy [J]. JOURNAL OF NUCLEAR MATERIALS,2022,561.
APA	Song, Chi,Hou, Jie,Kong, Xiang-Shan,Chen, L.,Wang, Sake,&Liu, C. S..(2022). Structures and energetics of multiple helium atoms in a tungsten monovacancy .JOURNAL OF NUCLEAR MATERIALS,561.
MLA	Song, Chi,et al." Structures and energetics of multiple helium atoms in a tungsten monovacancy ".JOURNAL OF NUCLEAR MATERIALS 561(2022).